6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C31H20F8 — CID 138459195

About 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138459195) has the molecular formula C31H20F8 and a molecular weight of 544.49 g/mol. Its IUPAC name is 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138459195
• Molecular Formula: C31H20F8
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.14
• IUPAC Name: 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Fc1cc(C2CCCCC2)ccc1-c1cc(F)c(-c2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
• InChI: InChI=1S/C31H20F8/c32-25-13-18(17-4-2-1-3-5-17)6-8-22(25)21-15-27(34)29(28(35)16-21)19-7-9-23-20(12-19)14-26(33)24(30(23)36)10-11-31(37,38)39/h6-9,12-17H,1-5H2
• InChIKey: OUURARAYOALXQZ-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138459195) is 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1cc(C2CCCCC2)ccc1-c1cc(F)c(-c2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1.

What is the InChIKey of 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is OUURARAYOALXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F8/c32-25-13-18(17-4-2-1-3-5-17)6-8-22(25)21-15-27(34)29(28(35)16-21)19-7-9-23-20(12-19)14-26(33)24(30(23)36)10-11-31(37,38)39/h6-9,12-17H,1-5H2.

What are the key properties of 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 544.49 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyclohexyl-2-fluorophenyl)-2,6-difluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138459195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).